About N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide
N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide (PubChem CID 166656838) has the molecular formula C37H31N5
and a molecular weight of 545.69 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide.
Molecular Properties
| Compound Name | N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide |
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| PubChem CID | 166656838 |
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| Molecular Formula | C37H31N5 |
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| Molecular Weight | 545.69 g/mol |
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| Exact Mass | 545.26 |
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| IUPAC Name | N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide |
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| SMILES | [H]/N=C(/N=C(\N)c1c(-c2nc(/C(=C/C)CC)cc(-c3cccc4ccccc34)n2)ccc2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C37H31N5/c1-3-24(4-2)32-23-33(30-20-12-17-25-13-8-10-18-28(25)30)41-37(40-32)31-22-21-26-14-9-11-19-29(26)34(31)36(39)42-35(38)27-15-6-5-7-16-27/h3,5-23H,4H2,1-2H3,(H3,38,39,42)/b24-3+ |
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| InChIKey | RPYFMTAPYSWZAS-QHVLENNUSA-N |
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| XLogP | 8.66 |
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| TPSA | 88.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.69 |
| LogP ≤ 5 | 8.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide (CID 166656838) is N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide is [H]/N=C(/N=C(\N)c1c(-c2nc(/C(=C/C)CC)cc(-c3cccc4ccccc34)n2)ccc2ccccc12)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
The InChIKey is RPYFMTAPYSWZAS-QHVLENNUSA-N. The full InChI is InChI=1S/C37H31N5/c1-3-24(4-2)32-23-33(30-20-12-17-25-13-8-10-18-28(25)30)41-37(40-32)31-22-21-26-14-9-11-19-29(26)34(31)36(39)42-35(38)27-15-6-5-7-16-27/h3,5-23H,4H2,1-2H3,(H3,38,39,42)/b24-3+.
What are the key properties of N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide?
N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide has a molecular weight of 545.69 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-2-[4-naphthalen-1-yl-6-[(E)-pent-2-en-3-yl]pyrimidin-2-yl]naphthalene-1-carboximidamide is sourced from PubChem (CID 166656838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).